TURBOMOLE is a highly optimized software suite for large-scale quantum-chemical and
materials science simulations of molecules, clusters, extended systems, and periodic solids …

Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …

Abstract The Chronus Quantum (ChronusQ) software package is an open source (under the
GNU General Public License v2) software infrastructure which targets the solution of …

The direct probing of photochemical dynamics by detecting the electronic coherence
generated during passage through conical intersections is an intriguing challenge. The …

In this work we develop a variational relativistic density matrix renormalization group
(DMRG) approach within the exact-two-component (X2C) framework (X2C-DMRG), using …

The fully self-consistent GW (sc GW) method with an iterative solution of the Dyson equation
provides a consistent approach for describing the ground and excited states without any …

Molecular rotations and vibrations have been extensively studied by chemists for decades,
both experimentally using spectroscopic methods and theoretically with the help of quantum …

In this theoretical study, we show how photoelectron signals generated by time-energy
entangled photon pairs can monitor ultrafast excited state dynamics of molecules with high …

An efficient implementation of geometrical derivatives at the Hartree–Fock (HF) and current-
density functional theory (CDFT) levels is presented for the study of molecular structure in …

Four-component Dirac–Hartree–Fock is an accurate mean-field method for treating
molecular systems where relativistic effects are important. However, the computational cost …